4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol

C14H25F2NO — CID 165497348

IUPAC4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol
SMILESCC(C)(C)C1CCC(O)CC1N1CCC(F)(F)C1
InChIInChI=1S/C14H25F2NO/c1-13(2,3)11-5-4-10(18)8-12(11)17-7-6-14(15,16)9-17/h10-12,18H,4-9H2,1-3H3
InChIKeyKNMWBXPPGCBXPU-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.90
Rot. Bonds1

About 4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol

4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol (PubChem CID 165497348) has the molecular formula C14H25F2NO and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol
PubChem CID165497348
Molecular FormulaC14H25F2NO
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol
SMILESCC(C)(C)C1CCC(O)CC1N1CCC(F)(F)C1
InChIInChI=1S/C14H25F2NO/c1-13(2,3)11-5-4-10(18)8-12(11)17-7-6-14(15,16)9-17/h10-12,18H,4-9H2,1-3H3
InChIKeyKNMWBXPPGCBXPU-UHFFFAOYSA-N
XLogP2.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol?
The IUPAC name of 4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol (CID 165497348) is 4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol.
What is the SMILES notation for 4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol?
The canonical SMILES for 4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol is CC(C)(C)C1CCC(O)CC1N1CCC(F)(F)C1.
What is the InChIKey of 4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol?
The InChIKey is KNMWBXPPGCBXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO/c1-13(2,3)11-5-4-10(18)8-12(11)17-7-6-14(15,16)9-17/h10-12,18H,4-9H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol?
4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol has a molecular weight of 261.36 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)cyclohexan-1-ol is sourced from PubChem (CID 165497348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).